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Information card for entry 1514398
Preview
| Coordinates | 1514398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C75 H81 Cu3 N16 O3 Y |
|---|---|
| Calculated formula | C75 H81 Cu3 N16 O3 Y |
| SMILES | [Y]123456Oc7c(C=[N]3CC[N]6(CC[N]4=Cc3cc(cc(c3O1)C[N]13[Cu]([n]4c(C1)cccc4)([n]1c(C3)cccc1)[N]#CC)C)CC[N]5=Cc1cc(cc(c1O2)C[N]12[Cu]([n]3c(C1)cccc3)([n]1c(C2)cccc1)[N]#CC)C)cc(cc7C[N]12[Cu]([n]3c(C1)cccc3)([n]1c(C2)cccc1)[N]#CC)C |
| Title of publication | Metal-Templated Ligand Architectures for Trinuclear Chemistry: Tricopper Complexes and Their O2 Reactivity. |
| Authors of publication | Lionetti, Davide; Day, Michael W.; Agapie, Theodor |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 785 - 790 |
| a | 14.2953 ± 0.0005 Å |
| b | 18.3037 ± 0.0007 Å |
| c | 20.8565 ± 0.0008 Å |
| α | 75.534 ± 0.002° |
| β | 71.127 ± 0.002° |
| γ | 74.087 ± 0.002° |
| Cell volume | 4887.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1002 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 3.264 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1514398.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514398.cif |
| 110119 | 2014-04-18 | cif/ Adding structures of 1514398 via cif-deposit CGI script. |
1514398.cif |
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